methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate

C23H26F2N4O4S — CID 73425627

IUPACmethyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@H](C)NC(=O)OC)ncc3c2)c1F
InChIInChI=1S/C23H26F2N4O4S/c1-4-9-34(31,32)29-19-8-7-18(24)21(22(19)25)16-6-5-15-11-20(27-13-17(15)10-16)26-12-14(2)28-23(30)33-3/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3,(H,26,27)(H,28,30)/t14-/m0/s1
InChIKeyMJKJTOBDFGGWCD-AWEZNQCLSA-N
MW492.55 g/mol
LogP4.49
Rot. Bonds9

About methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 73425627) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate
PubChem CID73425627
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Namemethyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@H](C)NC(=O)OC)ncc3c2)c1F
InChIInChI=1S/C23H26F2N4O4S/c1-4-9-34(31,32)29-19-8-7-18(24)21(22(19)25)16-6-5-15-11-20(27-13-17(15)10-16)26-12-14(2)28-23(30)33-3/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3,(H,26,27)(H,28,30)/t14-/m0/s1
InChIKeyMJKJTOBDFGGWCD-AWEZNQCLSA-N
XLogP4.49
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate
CID 73425728
1-[5-(3-Aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
CID 162643495
N-(3-(3-Aminoisoquinolin-7-yl)-2,4-difluorophenyl)propane-1-sulfonamide
CID 70696122
N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411559
N-(7-(5-(ethylsulfonamido)-2-methylphenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 67974962
N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide
CID 71115197
methyl N-[(2R)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate
CID 127026035
N-(3-amino-5-isoquinolinyl)-N'-{1-[4-(trifluoromethyl)phenyl]ethyl}urea
CID 22032656
N-[3-[3-(ethylcarbamoylamino)-5-fluoro-8-methylisoquinolin-6-yl]phenyl]acetamide
CID 53492611
methyl N-[4-[2,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]phenyl]-3-fluorophenyl]-N-methylcarbamate
CID 60087588
methyl N-[4-[2,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]phenyl]-3-fluorophenyl]carbamate
CID 60087644
methyl N-[[3-(ethylcarbamoylamino)-5-(2-fluoro-5-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
CID 66575906

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate (CID 73425627) is methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate is CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@H](C)NC(=O)OC)ncc3c2)c1F.
What is the InChIKey of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is MJKJTOBDFGGWCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-4-9-34(31,32)29-19-8-7-18(24)21(22(19)25)16-6-5-15-11-20(27-13-17(15)10-16)26-12-14(2)28-23(30)33-3/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3,(H,26,27)(H,28,30)/t14-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 492.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 73425627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).